4-isothiocyanato-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 27701
• Molecular Formular: C10H12N2O2S2
• Molecular Mass: 256.34448
• Monoisotopic Mass: 256.03401963
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(N=C=S)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)N=C=S)C
• InChI: InChI=1S/C10H12N2O2S2/c1-8(2)12-16(13,14)10-5-3-9(4-6-10)11-7-15/h3-6,8,12H,1-2H3
• InChIKey: DXIADEYSDFNGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-isopropyl-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-Isopropyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971966
• PubChem SID: 160991008
• PubChem CID: 25219001

CALCULATED PROPERTIES

• Acid pKa: 10.038805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5981493
• LogD (pH = 7.4): 2.597278
• Log P: 2.5981607
• Molar Refractivity: 69.3429 cm^3
• Polarizability: 26.822483 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false